CID 161936

Ambrate

Structural Information

Molecular Formula
C14H22O2
SMILES
CCC(C)C1CCCCC1(C#C)OC(=O)C
InChI
InChI=1S/C14H22O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h2,11,13H,5,7-10H2,1,3-4H3
InChIKey
PKVIIPGIGKYQFI-UHFFFAOYSA-N
Compound name
(2-butan-2-yl-1-ethynylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

29
Patents

222.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 152.0
[M+Na]+ 245.15121 159.6
[M-H]- 221.15471 153.9
[M+NH4]+ 240.19581 170.3
[M+K]+ 261.12515 155.7
[M+H-H2O]+ 205.15925 141.4
[M+HCOO]- 267.16019 164.5
[M+CH3COO]- 281.17584 197.9
[M+Na-2H]- 243.13666 152.6
[M]+ 222.16144 145.4
[M]- 222.16254 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe